Detailed information for compound 431808

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.264 | Formula: C14H14F6N2O
  • H donors: 2 H acceptors: 1 LogP: 2.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1=CC2C(C=C1NCC(F)(F)F)NC(=O)C=C2C(F)(F)F
  • InChi: 1S/C14H14F6N2O/c1-2-7-3-8-9(14(18,19)20)4-12(23)22-11(8)5-10(7)21-6-13(15,16)17/h3-5,8,11,21H,2,6H2,1H3,(H,22,23)
  • InChiKey: ACONQUCDRLBJLX-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0128 0.1121 0.1121
Brugia malayi Carboxylesterase family protein 0.0308 0.3356 1
Echinococcus granulosus para nitrobenzyl esterase 0.0128 0.1121 0.3339
Echinococcus multilocularis BC026374 protein (S09 family) 0.0128 0.1121 0.3339
Onchocerca volvulus 0.0128 0.1121 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0128 0.1121 0.3339
Loa Loa (eye worm) carboxylesterase 0.0308 0.3356 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0128 0.1121 0.3339
Brugia malayi Carboxylesterase family protein 0.0128 0.1121 0.3339
Brugia malayi Carboxylesterase family protein 0.0308 0.3356 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0128 0.1121 0.1121
Giardia lamblia Hypothetical protein 0.0038 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0128 0.1121 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0128 0.1121 0.3339
Onchocerca volvulus 0.0128 0.1121 1
Brugia malayi Carboxylesterase family protein 0.0128 0.1121 0.3339
Echinococcus multilocularis acetylcholinesterase 0.0308 0.3356 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0128 0.1121 0.3339
Echinococcus granulosus acetylcholinesterase 0.0308 0.3356 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0128 0.1121 0.3339
Brugia malayi Carboxylesterase family protein 0.0128 0.1121 0.3339
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0128 0.1121 0.3339
Onchocerca volvulus 0.0128 0.1121 1
Loa Loa (eye worm) hypothetical protein 0.0308 0.3356 1
Onchocerca volvulus 0.0128 0.1121 1
Mycobacterium leprae Conserved hypothetical protein 0.0038 0 0.5
Onchocerca volvulus 0.0128 0.1121 1
Echinococcus granulosus carboxylesterase 5A 0.0308 0.3356 1
Echinococcus granulosus neuroligin 0.0128 0.1121 0.3339
Mycobacterium leprae Conserved hypothetical protein 0.0038 0 0.5
Giardia lamblia Transglutaminase/protease, putative 0.0038 0 0.5
Brugia malayi Carboxylesterase family protein 0.0128 0.1121 0.3339
Echinococcus multilocularis para nitrobenzyl esterase 0.0128 0.1121 0.3339
Echinococcus granulosus acetylcholinesterase 0.0308 0.3356 1
Echinococcus granulosus BC026374 protein S09 family 0.0128 0.1121 0.3339
Schistosoma mansoni gliotactin 0.0128 0.1121 0.3339
Schistosoma mansoni acetylcholinesterase 0.0128 0.1121 0.3339
Echinococcus multilocularis carboxylesterase 5A 0.0308 0.3356 1
Brugia malayi hypothetical protein 0.0128 0.1121 0.3339
Echinococcus multilocularis neuroligin 0.0128 0.1121 0.3339
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0308 0.3356 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0128 0.1121 0.3339
Loa Loa (eye worm) hypothetical protein 0.0308 0.3356 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0841 1 1
Echinococcus multilocularis acetylcholinesterase 0.0308 0.3356 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0128 0.1121 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0308 0.3356 1

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) = 91 % Antagonist activity at human androgen receptor expressed in CV1 cells assessed as inhibition of DHT-induced response ChEMBL. 17257838
IC50 (functional) = 216 nM Antagonist activity at human androgen receptor expressed in CV1 cells ChEMBL. 17257838
Ki (binding) = 157 nM Binding affinity to human androgen receptor expressed in CV1 cells ChEMBL. 17257838

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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